An ab initio study of ethane conversion reactions on zeolites using the complete basis set composite energy method

Journal of Molecular Catalysis A: Chemical

Volumn 229, Issue 1-2, 2005, Pages 77-85

  Zheng, Xiaobo ^a   Blowers, Paul ^a  

^a University of Arizona   (United States)

Author keywords

CBS method; Cluster approach; Ethane; Zeolite

Indexed keywords

ACIDITY; ACTIVATION ENERGY; CATALYSIS; CATALYSTS; CRACKING (CHEMICAL); DEHYDROGENATION; OPTIMIZATION; ZEOLITES;

AB INITIO METHOD; COMPOSITE ENERGY METHOD; CONVERSION REACTIONS; TRANSITION STATE STRUCTURES;

ETHANE;

ETHANE; HYDROGEN; ZEOLITE;

AB INITIO CALCULATION; ACIDITY; ARTICLE; CALCULATION; CATALYST; DEHYDROGENATION; ENERGY; PROTON TRANSPORT;

EID: 13444278784     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molcata.2004.11.009     Document Type: Article

References (69)

1. T. Maesen, B. Marcus, Introduction to Zeolite Science and Practice, 2nd ed., Studies in Surface Science and Catalysis, vol. 137, Elsevier 2001, p. 1.
2. http://www.iza-structure.org/databases/
3. L.B. McCusker, C. Baerlocher, Introduction to Zeolite Science and Practice, 2nd ed., Studies in Surface Science and Catalysis, vol. 137, Elsevier 2001, p. 37.
4. E.M. Flanigen, Introduction to Zeolite Science and Practice, 2nd ed., Studies in Surface Science and Catalysis, vol. 137, Elsevier 2001, p. 11.
5. B.W. Wojciechowski, and A. Corma Catalytic Cracking: Catalysts, Chemistry and Kinetics 1986 Dekker New York
6. I.E. Maxwell, and W.H.J. Stork Introduction to Zeolite Science and Practice 1991 Elsevier Amsterdam
7. S.P. Bates, and R.A. Van Santen Adv. Catal. 42 1998 1
8. R.A. van Santen J. Mol. Catal. A: Chem. 115 1997 405
9. R.A. van Santen Catal. Today 38 1997 377
10. R.A. van Santen, B. van de Graaf, B. Smit, Introduction to Zeolite Science and Practice, 2nd ed., Studies in Surface Science and Catalysis, vol. 137, Elsevier 2001, p. 419.
11. M.V. Frash, and R.A. van Santen Top. Catal. 9 1999 191
12. S.R. Blaszkowski, M.A.C. Nascimento, and R.A. van Santen J. Phys. Chem. 100 1996 3463
13. S.R. Blaszkowski, A.P.J. Jansen, M.A.C. Nascimento, and R.A. van Santen J. Phys. Chem. 98 1994 12938
14. B.J. Lynch, and D.G. Truhlar J. Phys. Chem. A 105 2001 2936
15. B.S. Jursic J. Chem. Soc., Perkin. Trans. 2 1997 637
16. T.N. Truong, and T.T.T. Truong Chem. Phys. Lett. 314 1999 529
17. T.N. Truong J. Chem. Phys. 113 2000 4957
18. P. Blowers, and R. Masel AIChE J. 46 2000 2041
19. M.W. Wong, and L. Radom J. Phys. Chem. A 102 1998 2237
20. M.W. Wong, and L. Radom J. Phys. Chem. 99 1995 8582
21. M.W. Wong, A. Pross, and L. Radom J. Am. Chem. Soc. 116 1994 6284
22. Y.T. Xiao, J.M. Longo, G.B. Hieshima, and R.J. Hill Ind. Eng. Chem. Res. 36 1997 4033
23. M. Saeys, M.F. Reyniers, and G.B. Marin J. Phys. Chem. A 107 2003 9147
24. P.J. Hay, A. Redondo, and Y.J. Guo Catal. Today 50 1999 517
25. S.A. Zygmunt, L.A. Curtiss, P. Zapol, and L.E. Iton J. Phys. Chem. B 104 2000 1944
26. A.M. Rigby, G.J. Kramer, and R.A. van Santen J. Catal. 170 1997 1
27. S.J. Collins, and P.J. Omalley J. Catal. 153 1995 94
28. M.V. Frash, V.B. Kazansky, A.M. Rigby, and R.A. van Santen J. Phys. Chem. B 102 1998 2232
29. J. Abbot, and P.R. Dunstan Ind. Eng. Chem. Res. 36 1997 76
30. V.B. Kazansky, M.V. Frash, and R.A. van Santen Appl. Catal. A: Gen. 146 1996 225
31. V.B. Kazansky Catal. Today 51 1999 419
32. V.B. Kazansky, M.V. Frash, and R.A. van Santen Proceedings of the Eleventh International Congress on Catalysis - 40th Anniversary, Parts A and B (Studies in Surface Science and Catalysis), vol. 101 1996 1233
33. S.J. Collins, and P.J. Omalley Chem. Phys. Lett. 228 1994 246
34. P. Viruelamartin, C.M. Zicovichwilson, and A. Corma J. Phys. Chem. 97 1993 13713
35. V.B. Kazansky, I.N. Senchenya, M. Frash, and R.A. Vansanten Catal. Lett. 27 1994 345
36. V.B. Kazansky, M.V. Frash, and R.A. Vansanten Catal. Lett. 28 1994 211
37. G.A. Petersson, A. Bennett, T.G. Tensfeldt, M.A. Allaham, W.A. Shirley, and J. Mantzaris J. Chem. Phys. 89 1988 2193
38. J.A. Montgomery, M.J. Frisch, J.W. Ochterski, and G.A. Petersson J. Chem. Phys. 112 2000 6532
39. T. Morihovitis, C.H. Schiesser, and M.A. Skidmore J. Chem. Soc., Perkin. Trans. 2 1999 2041
40. J.A. Montgomery, M.J. Frisch, J.W. Ochterski, and G.A. Petersson J. Chem. Phys. 110 1999 2822
41. P.M. Mayer, C.J. Parkinson, D.M. Smith, and L. Radom J. Chem. Phys. 108 1998 9598
42. P.M. Mayer, C.J. Parkinson, D.M. Smith, and L. Radom J. Chem. Phys. 108 1998 604
43. J.W. Ochterski, G.A. Petersson, and J.A. Montgomery J. Chem. Phys. 104 1996 2598
44. J.A. Montgomery, J.W. Ochterski, and G.A. Petersson J. Chem. Phys. 101 1994 5900
45. G.A. Petersson, and M.A. Allaham J. Chem. Phys. 94 1991 6081
46. G.A. Petersson, T.G. Tensfeldt, and J.A. Montgomery J. Chem. Phys. 94 1991 6091
47. X. Zheng, P. Blowers, Fuel Processing Technology, submitted for publication.
48. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montegomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian, Inc., Pittsburgh PA, 1995.
49. A.P. Scott, and L. Radom J. Phys. Chem. 100 1996 16502
50. D. Freude, J. Klinowski, and H. Hamdan Chem. Phys. Lett. 149 1988 355
51. N.P. Kenaston, A.T. Bell, and J.A. Reimer J. Phys. Chem. 98 1994 894
52. M. Trombetta, T. Armaroli, A.G. Alejandre, J.R. Solis, and G. Busca Appl. Catal. A: Gen. 192 2000 125
53. L.M. Kustov, V.B. Kazansky, S. Beran, L. Kubelkova, and P. Jiru J. Phys. Chem. 91 1987 5247
54. M.A. Makarova, A.F. Ojo, K. Karim, M. Hunger, and J. Dwyer J. Phys. Chem. 98 1994 3619
55. T.F. Narbeshuber, H. Vinek, and J.A. Lercher J. Catal. 157 1995 388
56. C. Stefanadis, B.C. Gates, and W.O. Haag J. Mol. Catal. 67 1991 363
57. B.G. Johnson, P.M.W. Gill, and J.A. Pople J. Chem. Phys. 98 1993 5612
58. D. Porezag, and M.R. Pederson J. Chem. Phys. 102 1995 9345
59. M. Torrent, M. Duran, and M. Sola Theochem-J. Mol. Struc. 362 1996 163
60. E. Goldstein, B. Beno, and K.N. Houk J. Am. Chem. Soc. 118 1996 6036
61. J.L. Durant Chem. Phys. Lett. 256 1996 595
62. B.G. Willis, and K.F. Jensen J. Phys. Chem. A 102 1998 2613
63. W.T. Lee, and R.I. Masel J. Phys. Chem. 100 1996 10945
64. W.T. Lee, and R.I. Masel J. Phys. Chem. 99 1995 9363
65. H. Yamataka, S. Nagase, T. Ando, and T. Hanafusa J. Am. Chem. Soc. 108 1986 601
66. H.V. Brand, L.A. Curtiss, and L.E. Iton J. Phys. Chem. 97 1993 12773
67. R.A. van Santen, and J.W. Niemantsverdriet Chemical Kinetics and Catalysis 1995 Plenum Press New York
68. G.J. Kramer, R.A. Vansanten, C.A. Emeis, and A.K. Nowak Nature 363 1993 529
69. E.M. Evleth, E. Kassab, and L.R. Sierra J. Phys. Chem. 98 1994 1421